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Capture of hydroxymethylene and its fast disappearance through tunnelling

Nature (London), 2008-06, Vol.453 (7197), p.906-909

2008

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Machine Learning Force Field Parameters from Ab Initio Data

Journal of chemical theory and computation, 2017-09, Vol.13 (9), p.4492-4503

2017

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Mapping the Drude polarizable force field onto a multipole and induced dipole model

The Journal of chemical physics, 2017-10, Vol.147 (16), p.161702-161702

2017

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Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical Method

Journal of chemical theory and computation, 2016-01, Vol.12 (1), p.332-344

2016

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Robust fragment-based method of calculating hydrogen atom transfer activation barrier in complex molecules

Physical chemistry chemical physics : PCCP, 2024-01, Vol.26 (3), p.1869-188

2024

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A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes

Molecules (Basel, Switzerland), 2018-10, Vol.23 (10), p.2695

2018

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Numerical Study on the Partitioning of the Molecular Polarizability into Fluctuating Charge and Induced Atomic Dipole Contributions

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-06, Vol.119 (22), p.5865-5882

2015

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An efficient algorithm for multipole energies and derivatives based on spherical harmonics and extensions to particle mesh Ewald

The Journal of chemical physics, 2014-05, Vol.140 (18), p.184101-184101

2014

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Isotropic periodic sum for multipole interactions and a vector relation for calculation of the Cartesian multipole tensor

The Journal of chemical physics, 2016-10, Vol.145 (16), p.164110-164110

2016

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Broadening the Scope of Binding Free Energy Calculations Using a Separated Topologies Approach

Journal of chemical theory and computation, 2023-08, Vol.19 (15), p.5058-5076

2023

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Interactions of Water and Alkanes: Modifying Additive Force Fields to Account for Polarization Effects

Journal of chemical theory and computation, 2019-06, Vol.15 (6), p.3854-3867

2019

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Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge

Journal of computer-aided molecular design, 2016-11, Vol.30 (11), p.989-1006

2016

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An empirical extrapolation scheme for efficient treatment of induced dipoles

The Journal of chemical physics, 2016-10, Vol.145 (16), p.164101-164101

2016

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Comparison of Additive and Polarizable Models with Explicit Treatment of Long-Range Lennard-Jones Interactions Using Alkane Simulations

Journal of chemical theory and computation, 2018-02, Vol.14 (2), p.948-958

2018

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Kinetic Modeling of API Oxidation: (2) Imipramine Stress Testing

Molecular pharmaceutics, 2022-05, Vol.19 (5), p.1526-1539

2022

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Development and Comprehensive Benchmark of a High-Quality AMBER-Consistent Small Molecule Force Field with Broad Chemical Space Coverage for Molecular Modeling and Free Energy Calculation

Journal of chemical theory and computation, 2024-01, Vol.20 (2), p.799-818

2024

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Predicting hydration free energies with a hybrid QM/MM approach: an evaluation of implicit and explicit solvation models in SAMPL4

Journal of computer-aided molecular design, 2014-03, Vol.28 (3), p.245-257

2014

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Efficient treatment of induced dipoles

The Journal of chemical physics, 2015-08, Vol.143 (7), p.074115-074115

2015

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Structural Modulation of Human Amylin Protofilaments by Naturally Occurring Mutations

The journal of physical chemistry. B, 2018-05, Vol.122 (21), p.5657-5665

2018

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An efficient protocol for obtaining accurate hydration free energies using quantum chemistry and reweighting from molecular dynamics simulations

Bioorganic & medicinal chemistry, 2016-10, Vol.24 (20), p.4988-4997

2016

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Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pK a corrections

Journal of computer-aided molecular design, 2016-11, Vol.30 (11), p.1087-1100

2016

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Web-based computational chemistry education with CHARMMing II: Coarse-grained protein folding

PLoS computational biology, 2014-07, Vol.10 (7), p.e1003738-e1003738

2014

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An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches

Journal of chemical theory and computation, 2017-02, Vol.13 (2), p.679-695

2017

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Comparing normal modes across different models and scales: Hessian reduction versus coarse-graining

Journal of computational chemistry, 2012-10, Vol.33 (28), p.2250-2275

2012

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Molecular Multipole Potential Energy Functions for Water

The journal of physical chemistry. B, 2016-03, Vol.120 (8), p.1833-1842

2016

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Capture of hydroxymethylene and its fast disappearance through tunnelling

Machine Learning Force Field Parameters from Ab Initio Data

Mapping the Drude polarizable force field onto a multipole and induced dipole model

Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical Method

Robust fragment-based method of calculating hydrogen atom transfer activation barrier in complex molecules

A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes

Numerical Study on the Partitioning of the Molecular Polarizability into Fluctuating Charge and Induced Atomic Dipole Contributions

An efficient algorithm for multipole energies and derivatives based on spherical harmonics and extensions to particle mesh Ewald

Isotropic periodic sum for multipole interactions and a vector relation for calculation of the Cartesian multipole tensor

Broadening the Scope of Binding Free Energy Calculations Using a Separated Topologies Approach

Interactions of Water and Alkanes: Modifying Additive Force Fields to Account for Polarization Effects

Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge

An empirical extrapolation scheme for efficient treatment of induced dipoles

Comparison of Additive and Polarizable Models with Explicit Treatment of Long-Range Lennard-Jones Interactions Using Alkane Simulations

Kinetic Modeling of API Oxidation: (2) Imipramine Stress Testing

Development and Comprehensive Benchmark of a High-Quality AMBER-Consistent Small Molecule Force Field with Broad Chemical Space Coverage for Molecular Modeling and Free Energy Calculation

Predicting hydration free energies with a hybrid QM/MM approach: an evaluation of implicit and explicit solvation models in SAMPL4

Efficient treatment of induced dipoles

Structural Modulation of Human Amylin Protofilaments by Naturally Occurring Mutations

An efficient protocol for obtaining accurate hydration free energies using quantum chemistry and reweighting from molecular dynamics simulations

Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pK a corrections

Web-based computational chemistry education with CHARMMing II: Coarse-grained protein folding

An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches

Comparing normal modes across different models and scales: Hessian reduction versus coarse-graining

Molecular Multipole Potential Energy Functions for Water

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